VLVS: A Knime Based Virtual Library Generation and Screening Workflow


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AKGÜN İ. H.

JOURNAL OF PHARMACEUTICAL RESEARCH INTERNATIONAL, vol.32, no.48, pp.16-30, 2020 (Journal Indexed in ESCI) identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 48
  • Publication Date: 2020
  • Doi Number: 10.9734/jpri/2020/v32i4831121
  • Title of Journal : JOURNAL OF PHARMACEUTICAL RESEARCH INTERNATIONAL
  • Page Numbers: pp.16-30
  • Keywords: Bioactive molecule design, virtual screening, docking, virtual library, drug design, drug discovery, DRUG DISCOVERY, DATABASE, DESIGN, COMBINATORIAL, PREDICTION, POWERFUL, LIGANDS, DOCKING

Abstract

Objective: Tocreate an easy- to-use structure-based screening workflow using KNIME and open source software to prepare and screen virtual libraries in order to discover novel bioactive or drug molecules.